PC-Compound ::= { id { id cid 60538253 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { f, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 27, 10, 11, 15, 21, 24, 8, 9, 12, 12, 16, 15, 18, 41, 10, 30, 31, 11, 32, 33, 35, 36, 34, 37, 13, 14, 15, 17, 38, 17, 39, 40, 19, 20, 22, 42, 23, 43, 22, 23, 44, 45, 25, 26, 27, 46, 28, 47, 29, 29, 48, 49 }, order { single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 80622, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 32646, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 24675, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 } }, y { { 525, 10, -2 }, { -225, 10, -2 }, { -175, 10, -2 }, { 225, 10, -2 }, { -325, 10, -2 }, { -475, 10, -2 }, { -175, 10, -2 }, { -375, 10, -2 }, { -225, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -375, 10, -2 }, { -325, 10, -2 }, { -375, 10, -2 }, { -225, 10, -2 }, { -525, 10, -2 }, { -475, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 275, 10, -2 }, { 375, 10, -2 }, { 225, 10, -2 }, { 425, 10, -2 }, { 275, 10, -2 }, { 375, 10, -2 }, { -4225, 10, -3 }, { -4225, 10, -3 }, { -23577, 10, -4 }, { -16674, 10, -4 }, { -1275, 10, -3 }, { -31423, 10, -4 }, { -38326, 10, -4 }, { -1275, 10, -3 }, { -344, 10, -2 }, { -587, 10, -2 }, { -506, 10, -2 }, { -206, 10, -2 }, { -56, 10, -2 }, { -56, 10, -2 }, { 106, 10, -2 }, { 106, 10, -2 }, { 406, 10, -2 }, { 163, 10, -2 }, { 244, 10, -2 }, { 406, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 12, 13, 14, 16, 18, 18, 19, 20, 21, 21, 24, 24, 25, 26, 27, 28 }, aid2 { 12, 16, 13, 14, 17, 17, 19, 20, 22, 23, 22, 23, 25, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 523, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07B31000000000000000000000000000000000000003C7881 00000000000001D000001F00100000000C0CE19A0E3DF693C81400A80237777400828829352220 09D8213E6CD88E26FAC4FD9B8739A8ECD413D8E9E7B841000C0040000000000000008000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[4-(3-fluorophenoxy)phenyl]-2-morpholino-pyridine-3-carbox amide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[4-(3-fluorophenoxy)phenyl]-2-(4-morpholinyl)-3-pyridineca rboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[4-(3-fluorophenoxy)phenyl]-2-morpholin-4-ylpyridine-3-car boxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[4-(3-fluoranylphenoxy)phenyl]-2-morpholin-4-yl-pyridine-3 -carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[4-(3-fluorophenoxy)phenyl]-2-morpholino-nicotinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C22H20FN3O3/c23-16-3-1-4-19(15-16)29-18-8-6-17(7-9- 18)25-22(27)20-5-2-10-24-21(20)26-11-13-28-14-12-26/h1-10,15H,11-14H2,(H,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "WGTXVYGXXSTQGR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 34, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 39314887, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C22H20FN3O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 393410903, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1COCCN1C2=C(C=CC=N2)C(=O)NC3=CC=C(C=C3)OC4=CC(=CC=C4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1COCCN1C2=C(C=CC=N2)C(=O)NC3=CC=C(C=C3)OC4=CC(=CC=C4)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 637, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 39314887, 10, -5 } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }